============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 -9.843 -0.588 0.905 -99.200 -91.000 TYR 5 0.840 0.697 4.624 -4.146 -99.200 -91.000 TYR 7 0.840 9.058 -1.956 -2.002 -99.200 -91.000 HIS 12 0.900 12.724 -4.174 -0.093 -99.200 -91.000 TYR 16 0.840 3.841 -5.837 6.040 -99.200 -91.000 PHE 31 1.000 -6.855 -6.414 -3.126 -99.200 -91.000 PHE 33 1.000 1.311 -4.208 -4.633 -99.200 -91.000 PHE 43 1.000 13.248 3.209 -3.168 -99.200 -91.000 PHE 69 1.000 -2.046 6.423 -0.665 -99.200 -91.000 HIS 75 0.900 -1.189 7.227 3.670 -99.200 -91.000 PHE 79 1.000 -2.265 -7.302 7.912 -99.200 -91.000 TYR 85 0.840 -11.212 2.668 5.573 -99.200 -91.000 PHE 86 1.000 -11.058 -3.570 5.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de1A13 MET 1 HA 0.19 0.18 -0.16 -0.75 4.52 3.98 1de1A13 MET 1 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.05 1de1A13 MET 1 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 1de1A13 MET 1 HG2 0.05 -0.00 -0.22 -0.04 2.63 2.42 1de1A13 MET 1 HG3 0.14 -0.10 -0.32 -0.04 2.56 2.23 1de1A13 MET 1 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 1de1A13 PHE 2 H 0.51 0.30 0.33 -0.55 8.34 8.94 1de1A13 PHE 2 HA 0.07 0.22 0.61 -0.75 4.62 4.77 1de1A13 PHE 2 HB2 0.11 -0.07 0.08 -0.04 3.15 3.24 1de1A13 PHE 2 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.97 1de1A13 PHE 2 HD2 -0.04 0.07 -0.04 -0.04 7.28 7.22 1de1A13 PHE 2 HE2 -0.39 0.01 -0.07 -0.04 7.38 6.88 1de1A13 PHE 2 HZ -0.28 0.04 -0.07 -0.04 7.32 6.97 1de1A13 LYS 3 H 0.26 0.69 0.32 -0.55 8.42 9.14 1de1A13 LYS 3 HA 0.22 0.36 1.00 -0.75 4.32 5.15 1de1A13 LYS 3 HB2 0.33 0.01 0.11 -0.04 1.87 2.28 1de1A13 LYS 3 HB3 0.39 -0.04 -0.09 -0.04 1.79 2.01 1de1A13 LYS 3 HG2 0.09 -0.06 -0.09 -0.04 1.46 1.36 1de1A13 LYS 3 HG3 0.11 0.03 -0.11 -0.04 1.46 1.44 1de1A13 LYS 3 HD2 0.07 0.10 -0.18 -0.04 1.69 1.64 1de1A13 LYS 3 HD3 0.11 0.07 -0.15 -0.04 1.68 1.66 1de1A13 LYS 3 HE2 0.02 0.10 -0.11 -0.04 2.99 2.97 1de1A13 LYS 3 HE3 0.03 -0.10 -0.09 -0.04 2.99 2.79 1de1A13 VAL 4 H 0.17 0.57 0.32 -0.55 8.24 8.75 1de1A13 VAL 4 HA 0.22 0.37 0.99 -0.75 4.13 4.96 1de1A13 VAL 4 HB 0.31 -0.07 0.02 -0.04 2.12 2.33 1de1A13 VAL 4 HG13 0.06 -0.06 -0.33 -0.04 0.97 0.60 1de1A13 VAL 4 HG23 0.19 -0.00 -0.31 -0.04 0.95 0.78 1de1A13 TYR 5 H 0.21 0.60 0.20 -0.55 8.29 8.75 1de1A13 TYR 5 HA -0.27 0.34 1.03 -0.75 4.56 4.91 1de1A13 TYR 5 HB2 0.06 -0.01 0.26 -0.04 3.06 3.32 1de1A13 TYR 5 HB3 -0.06 -0.06 0.03 -0.04 2.98 2.85 1de1A13 TYR 5 HD2 0.12 -0.00 -0.32 -0.04 7.15 6.91 1de1A13 TYR 5 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 1de1A13 GLY 6 H -0.58 0.57 0.15 -0.55 8.43 8.03 1de1A13 GLY 6 HA2 -0.40 0.11 0.61 -0.51 4.01 3.82 1de1A13 GLY 6 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.84 1de1A13 TYR 7 H 0.31 0.23 0.13 -0.55 8.29 8.41 1de1A13 TYR 7 HA 0.24 0.12 0.93 -0.75 4.56 5.09 1de1A13 TYR 7 HB2 0.22 0.24 -0.14 -0.04 3.06 3.33 1de1A13 TYR 7 HB3 0.22 -0.13 0.02 -0.04 2.98 3.05 1de1A13 TYR 7 HD2 0.22 0.05 -0.06 -0.04 7.15 7.32 1de1A13 TYR 7 HE2 0.30 0.01 -0.09 -0.04 6.85 7.03 1de1A13 ASP 8 H 0.32 0.09 0.12 -0.55 8.40 8.37 1de1A13 ASP 8 HA 0.09 0.16 0.49 -0.75 4.63 4.61 1de1A13 ASP 8 HB2 0.15 0.06 0.12 -0.04 2.71 3.01 1de1A13 ASP 8 HB3 0.12 -0.28 0.23 -0.04 2.70 2.73 1de1A13 SER 9 H 0.13 -0.21 0.10 -0.55 8.46 7.94 1de1A13 SER 9 HA 0.07 0.19 0.25 -0.75 4.49 4.25 1de1A13 SER 9 HB2 0.02 -0.08 -0.36 -0.04 3.95 3.50 1de1A13 SER 9 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.84 1de1A13 ASN 10 H 0.06 0.07 0.12 -0.55 8.53 8.24 1de1A13 ASN 10 HA 0.03 0.22 0.58 -0.75 4.76 4.83 1de1A13 ASN 10 HB2 0.03 -0.00 0.08 -0.04 2.88 2.94 1de1A13 ASN 10 HB3 0.04 0.01 -0.00 -0.04 2.79 2.79 1de1A13 ASN 10 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1de1A13 ASN 10 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1de1A13 ILE 11 H 0.10 -0.25 -0.06 -0.55 8.25 7.49 1de1A13 ILE 11 HA 0.05 0.21 0.65 -0.75 4.18 4.34 1de1A13 ILE 11 HB 0.18 -0.15 0.08 -0.04 1.89 1.96 1de1A13 ILE 11 HG12 0.10 0.13 -0.01 -0.04 1.49 1.66 1de1A13 ILE 11 HG13 0.06 0.08 -0.07 -0.04 1.21 1.25 1de1A13 ILE 11 HG23 0.07 0.05 -0.16 -0.04 0.93 0.86 1de1A13 ILE 11 HD13 0.10 -0.07 0.07 -0.04 0.88 0.94 1de1A13 HIS 12 H 0.14 -0.08 -0.12 -0.55 8.41 7.81 1de1A13 HIS 12 HA -0.10 0.20 0.55 -0.75 4.63 4.53 1de1A13 HIS 12 HB2 -0.36 0.04 -0.28 -0.04 3.26 2.63 1de1A13 HIS 12 HB3 -0.62 -0.04 -0.11 -0.04 3.20 2.39 1de1A13 HIS 12 HD2 -1.23 -0.04 -0.05 -0.04 6.97 5.61 1de1A13 HIS 12 HE1 -0.08 0.03 0.04 -0.04 7.75 7.70 1de1A13 LYS 13 H -0.70 0.13 0.08 -0.55 8.42 7.38 1de1A13 LYS 13 HA -0.11 0.09 0.35 -0.75 4.32 3.89 1de1A13 LYS 13 HB2 -0.32 0.06 0.14 -0.04 1.87 1.71 1de1A13 LYS 13 HB3 -0.36 0.01 0.03 -0.04 1.79 1.43 1de1A13 LYS 13 HG2 -0.15 -0.02 0.02 -0.04 1.46 1.27 1de1A13 LYS 13 HG3 -0.10 -0.17 0.13 -0.04 1.46 1.29 1de1A13 LYS 13 HD2 -0.11 0.05 0.05 -0.04 1.69 1.63 1de1A13 LYS 13 HD3 -0.10 0.03 0.03 -0.04 1.68 1.60 1de1A13 LYS 13 HE2 -0.06 -0.10 0.04 -0.04 2.99 2.83 1de1A13 LYS 13 HE3 -0.05 0.06 0.02 -0.04 2.99 2.97 1de1A13 CYS 14 H -0.02 0.13 0.09 -0.55 8.50 8.15 1de1A13 CYS 14 HA 0.17 -0.00 0.42 -0.75 4.58 4.41 1de1A13 CYS 14 HB2 0.16 0.17 -0.58 -0.04 2.97 2.68 1de1A13 CYS 14 HB3 0.09 0.09 0.15 -0.04 2.97 3.26 1de1A13 VAL 15 H 0.03 0.14 0.18 -0.55 8.24 8.04 1de1A13 VAL 15 HA 0.01 0.27 0.81 -0.75 4.13 4.47 1de1A13 VAL 15 HB -0.01 0.09 0.03 -0.04 2.12 2.19 1de1A13 VAL 15 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 1de1A13 VAL 15 HG23 -0.06 0.00 0.12 -0.04 0.95 0.97 1de1A13 TYR 16 H 0.25 0.11 0.15 -0.55 8.29 8.24 1de1A13 TYR 16 HA -0.23 0.20 0.56 -0.75 4.56 4.34 1de1A13 TYR 16 HB2 -0.22 0.04 0.16 -0.04 3.06 3.00 1de1A13 TYR 16 HB3 -0.07 0.05 0.13 -0.04 2.98 3.05 1de1A13 TYR 16 HD2 0.03 -0.19 0.08 -0.04 7.15 7.03 1de1A13 TYR 16 HE2 0.08 0.02 0.05 -0.04 6.85 6.95 1de1A13 CYS 17 H 0.24 0.04 -0.49 -0.55 8.50 7.74 1de1A13 CYS 17 HA -0.35 0.12 0.55 -0.75 4.58 4.14 1de1A13 CYS 17 HB2 0.05 0.06 0.02 -0.04 2.97 3.06 1de1A13 CYS 17 HB3 0.11 -0.00 0.08 -0.04 2.97 3.11 1de1A13 ASP 18 H -0.04 0.23 -0.21 -0.55 8.40 7.83 1de1A13 ASP 18 HA -0.08 0.07 0.34 -0.75 4.63 4.20 1de1A13 ASP 18 HB2 -0.04 0.11 0.18 -0.04 2.71 2.92 1de1A13 ASP 18 HB3 -0.06 0.08 0.01 -0.04 2.70 2.69 1de1A13 ASN 19 H -0.22 0.05 -0.91 -0.55 8.53 6.90 1de1A13 ASN 19 HA -0.15 0.10 0.47 -0.75 4.76 4.42 1de1A13 ASN 19 HB2 -0.72 0.23 0.13 -0.04 2.88 2.48 1de1A13 ASN 19 HB3 -0.47 0.01 -0.01 -0.04 2.79 2.29 1de1A13 ASN 19 HD21 -0.15 -0.07 0.21 -0.04 7.03 6.97 1de1A13 ASN 19 HD22 -0.08 0.00 -0.00 -0.04 7.74 7.62 1de1A13 ALA 20 H -0.46 0.31 -0.05 -0.55 8.40 7.66 1de1A13 ALA 20 HA 0.17 0.05 0.38 -0.75 4.34 4.18 1de1A13 ALA 20 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1de1A13 LYS 21 H -0.15 0.32 -0.52 -0.55 8.42 7.51 1de1A13 LYS 21 HA -0.53 0.09 0.40 -0.75 4.32 3.53 1de1A13 LYS 21 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 1de1A13 LYS 21 HB3 0.13 0.02 -0.04 -0.04 1.79 1.86 1de1A13 LYS 21 HG2 0.09 0.01 -0.09 -0.04 1.46 1.43 1de1A13 LYS 21 HG3 -0.04 -0.00 -0.12 -0.04 1.46 1.26 1de1A13 LYS 21 HD2 0.26 0.03 -0.06 -0.04 1.69 1.88 1de1A13 LYS 21 HD3 0.12 -0.03 -0.09 -0.04 1.68 1.64 1de1A13 LYS 21 HE2 -0.22 -0.02 -0.04 -0.04 2.99 2.68 1de1A13 LYS 21 HE3 -0.13 -0.04 -0.08 -0.04 2.99 2.70 1de1A13 ARG 22 H -0.05 0.50 0.03 -0.55 8.46 8.39 1de1A13 ARG 22 HA 0.04 0.02 0.36 -0.75 4.34 4.00 1de1A13 ARG 22 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1de1A13 ARG 22 HB3 -0.01 0.01 0.15 -0.04 1.80 1.90 1de1A13 ARG 22 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.59 1de1A13 ARG 22 HG3 -0.06 0.17 0.22 -0.04 1.67 1.97 1de1A13 ARG 22 HD2 -0.02 0.05 -0.50 -0.04 3.22 2.72 1de1A13 ARG 22 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.04 1de1A13 LEU 23 H -0.06 0.36 -0.63 -0.55 8.37 7.49 1de1A13 LEU 23 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1de1A13 LEU 23 HB2 0.10 -0.02 0.04 -0.04 1.64 1.72 1de1A13 LEU 23 HB3 0.01 0.16 0.10 -0.04 1.64 1.87 1de1A13 LEU 23 HG -0.08 -0.03 -0.09 -0.04 1.64 1.40 1de1A13 LEU 23 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.95 1de1A13 LEU 23 HD23 -0.08 0.02 -0.27 -0.04 0.89 0.52 1de1A13 LEU 24 H -0.18 0.44 -0.11 -0.55 8.37 7.97 1de1A13 LEU 24 HA -0.23 0.01 0.37 -0.75 4.35 3.74 1de1A13 LEU 24 HB2 -0.51 0.10 0.18 -0.04 1.64 1.37 1de1A13 LEU 24 HB3 0.03 0.26 0.01 -0.04 1.64 1.90 1de1A13 LEU 24 HG -0.22 -0.02 0.07 -0.04 1.64 1.42 1de1A13 LEU 24 HD13 -0.96 -0.04 -0.05 -0.04 0.93 -0.16 1de1A13 LEU 24 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 1de1A13 THR 25 H 0.05 0.39 -0.24 -0.55 8.28 7.93 1de1A13 THR 25 HA 0.13 0.03 0.35 -0.75 4.39 4.14 1de1A13 THR 25 HB 0.05 0.14 0.07 -0.04 4.32 4.53 1de1A13 THR 25 HG23 0.06 -0.02 0.02 -0.04 1.22 1.23 1de1A13 VAL 26 H -0.03 0.41 -0.40 -0.55 8.24 7.67 1de1A13 VAL 26 HA -0.02 0.03 0.56 -0.75 4.13 3.94 1de1A13 VAL 26 HB -0.06 0.14 0.16 -0.04 2.12 2.31 1de1A13 VAL 26 HG13 -0.03 -0.03 0.00 -0.04 0.97 0.86 1de1A13 VAL 26 HG23 -0.01 -0.05 0.01 -0.04 0.95 0.86 1de1A13 LYS 27 H -0.14 0.48 -0.01 -0.55 8.42 8.19 1de1A13 LYS 27 HA -0.19 0.01 0.46 -0.75 4.32 3.84 1de1A13 LYS 27 HB2 -0.49 -0.00 0.09 -0.04 1.87 1.43 1de1A13 LYS 27 HB3 -0.55 -0.00 -0.05 -0.04 1.79 1.15 1de1A13 LYS 27 HG2 -1.69 -0.03 -0.03 -0.04 1.46 -0.33 1de1A13 LYS 27 HG3 -0.44 0.01 0.02 -0.04 1.46 1.01 1de1A13 LYS 27 HD2 -0.38 0.16 -0.15 -0.04 1.69 1.28 1de1A13 LYS 27 HD3 -0.78 -0.08 -0.12 -0.04 1.68 0.66 1de1A13 LYS 27 HE2 -0.13 -0.08 -0.06 -0.04 2.99 2.67 1de1A13 LYS 27 HE3 -0.20 -0.00 -0.07 -0.04 2.99 2.67 1de1A13 LYS 28 H -0.03 0.21 -0.64 -0.55 8.42 7.41 1de1A13 LYS 28 HA 0.03 0.01 0.24 -0.75 4.32 3.84 1de1A13 LYS 28 HB2 -0.01 0.08 -0.48 -0.04 1.87 1.42 1de1A13 LYS 28 HB3 0.02 -0.03 0.36 -0.04 1.79 2.10 1de1A13 LYS 28 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1de1A13 LYS 28 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1de1A13 LYS 28 HD2 -0.01 0.14 -0.10 -0.04 1.69 1.69 1de1A13 LYS 28 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1de1A13 LYS 28 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 1de1A13 LYS 28 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 1de1A13 GLN 29 H 0.08 0.43 -0.01 -0.55 8.47 8.43 1de1A13 GLN 29 HA 0.16 0.17 0.77 -0.75 4.36 4.71 1de1A13 GLN 29 HB2 0.22 -0.09 -0.10 -0.04 2.15 2.14 1de1A13 GLN 29 HB3 0.49 0.06 -0.05 -0.04 2.02 2.47 1de1A13 GLN 29 HG2 0.26 -0.01 0.03 -0.04 2.40 2.63 1de1A13 GLN 29 HG3 0.16 0.24 -0.42 -0.04 2.39 2.33 1de1A13 GLN 29 HE21 0.08 0.23 -0.16 -0.04 6.97 7.07 1de1A13 GLN 29 HE22 0.42 -0.05 -0.06 -0.04 7.69 7.95 1de1A13 PRO 30 HA 0.16 0.05 0.50 -0.51 4.44 4.63 1de1A13 PRO 30 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1de1A13 PRO 30 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1de1A13 PRO 30 HG2 0.10 0.17 0.02 -0.04 2.03 2.28 1de1A13 PRO 30 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 1de1A13 PRO 30 HD2 0.17 0.15 0.21 -0.04 3.68 4.17 1de1A13 PRO 30 HD3 0.11 0.13 0.12 -0.04 3.65 3.98 1de1A13 PHE 31 H -0.27 0.21 0.22 -0.55 8.34 7.95 1de1A13 PHE 31 HA 0.16 -0.01 0.58 -0.75 4.62 4.59 1de1A13 PHE 31 HB2 0.22 0.17 0.10 -0.04 3.15 3.59 1de1A13 PHE 31 HB3 0.33 0.05 -0.04 -0.04 3.06 3.37 1de1A13 PHE 31 HD2 0.14 0.06 -0.35 -0.04 7.28 7.10 1de1A13 PHE 31 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1de1A13 PHE 31 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.14 1de1A13 GLU 32 H 0.32 1.09 0.26 -0.55 8.60 9.72 1de1A13 GLU 32 HA 0.05 0.06 0.90 -0.75 4.29 4.55 1de1A13 GLU 32 HB2 0.05 0.00 0.05 -0.04 2.09 2.15 1de1A13 GLU 32 HB3 0.04 0.02 -0.16 -0.04 1.99 1.85 1de1A13 GLU 32 HG2 0.07 0.07 -0.15 -0.04 2.34 2.28 1de1A13 GLU 32 HG3 0.13 0.02 0.08 -0.04 2.34 2.53 1de1A13 PHE 33 H 0.22 0.11 0.14 -0.55 8.34 8.26 1de1A13 PHE 33 HA 0.09 0.09 0.70 -0.75 4.62 4.75 1de1A13 PHE 33 HB2 0.09 0.02 0.03 -0.04 3.15 3.24 1de1A13 PHE 33 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.97 1de1A13 PHE 33 HD2 0.07 0.01 -0.17 -0.04 7.28 7.15 1de1A13 PHE 33 HE2 0.05 -0.09 -0.37 -0.04 7.38 6.93 1de1A13 PHE 33 HZ 0.06 0.03 -0.12 -0.04 7.32 7.25 1de1A13 ILE 34 H -1.05 0.18 0.15 -0.55 8.25 6.98 1de1A13 ILE 34 HA -0.25 0.06 0.77 -0.75 4.18 4.01 1de1A13 ILE 34 HB -0.95 0.03 0.14 -0.04 1.89 1.07 1de1A13 ILE 34 HG12 -0.24 0.08 -0.22 -0.04 1.49 1.07 1de1A13 ILE 34 HG13 -0.25 -0.07 -0.61 -0.04 1.21 0.24 1de1A13 ILE 34 HG23 -0.54 -0.01 -0.12 -0.04 0.93 0.22 1de1A13 ILE 34 HD13 -0.49 -0.02 -0.21 -0.04 0.88 0.12 1de1A13 ASN 35 H -0.15 0.20 0.08 -0.55 8.53 8.11 1de1A13 ASN 35 HA -0.15 0.16 0.65 -0.75 4.76 4.66 1de1A13 ASN 35 HB2 0.05 0.04 0.05 -0.04 2.88 2.97 1de1A13 ASN 35 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 1de1A13 ASN 35 HD21 0.23 0.03 -0.10 -0.04 7.03 7.15 1de1A13 ASN 35 HD22 0.20 -0.12 0.02 -0.04 7.74 7.81 1de1A13 ILE 36 H -0.16 0.48 0.31 -0.55 8.25 8.33 1de1A13 ILE 36 HA -0.00 0.11 0.77 -0.75 4.18 4.30 1de1A13 ILE 36 HB 0.02 -0.01 0.03 -0.04 1.89 1.88 1de1A13 ILE 36 HG12 -0.42 0.03 -0.08 -0.04 1.49 0.98 1de1A13 ILE 36 HG13 -0.22 -0.06 0.01 -0.04 1.21 0.90 1de1A13 ILE 36 HG23 0.01 0.03 -0.15 -0.04 0.93 0.77 1de1A13 ILE 36 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1de1A13 MET 37 H 0.10 0.11 -0.00 -0.55 8.47 8.12 1de1A13 MET 37 HA 0.21 0.12 1.00 -0.75 4.52 5.09 1de1A13 MET 37 HB2 0.69 0.03 -0.10 -0.04 2.15 2.73 1de1A13 MET 37 HB3 0.58 -0.07 0.09 -0.04 2.03 2.59 1de1A13 MET 37 HG2 0.07 -0.05 -0.33 -0.04 2.63 2.27 1de1A13 MET 37 HG3 -0.10 0.05 -0.18 -0.04 2.56 2.28 1de1A13 MET 37 HE3 -0.31 -0.00 -0.09 -0.04 2.10 1.65 1de1A13 PRO 38 HA 0.07 0.05 0.39 -0.51 4.44 4.44 1de1A13 PRO 38 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1de1A13 PRO 38 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 1de1A13 PRO 38 HG2 0.04 0.12 0.00 -0.04 2.03 2.14 1de1A13 PRO 38 HG3 0.04 -0.00 0.04 -0.04 2.03 2.06 1de1A13 PRO 38 HD2 0.09 0.16 0.20 -0.04 3.68 4.09 1de1A13 PRO 38 HD3 0.07 0.12 -0.27 -0.04 3.65 3.52 1de1A13 GLU 39 H 0.03 0.17 -0.40 -0.55 8.60 7.86 1de1A13 GLU 39 HA 0.01 0.19 0.79 -0.75 4.29 4.52 1de1A13 GLU 39 HB2 0.00 0.06 -0.17 -0.04 2.09 1.94 1de1A13 GLU 39 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.92 1de1A13 GLU 39 HG2 -0.03 -0.10 0.03 -0.04 2.34 2.20 1de1A13 GLU 39 HG3 -0.01 -0.01 0.16 -0.04 2.34 2.43 1de1A13 LYS 40 H -0.02 0.21 0.10 -0.55 8.42 8.15 1de1A13 LYS 40 HA -0.09 0.13 0.37 -0.75 4.32 3.98 1de1A13 LYS 40 HB2 -0.06 0.07 0.15 -0.04 1.87 1.99 1de1A13 LYS 40 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 1de1A13 LYS 40 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 1de1A13 LYS 40 HG3 -0.04 0.03 -0.22 -0.04 1.46 1.18 1de1A13 LYS 40 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1de1A13 LYS 40 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1de1A13 LYS 40 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1de1A13 LYS 40 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1de1A13 GLY 41 H -0.07 -0.11 -0.63 -0.55 8.43 7.07 1de1A13 GLY 41 HA2 -0.09 0.14 0.55 -0.51 4.01 4.10 1de1A13 GLY 41 HA3 -0.07 -0.01 0.25 -0.51 4.01 3.66 1de1A13 VAL 42 H -0.11 0.08 -0.04 -0.55 8.24 7.63 1de1A13 VAL 42 HA -0.38 0.13 0.68 -0.75 4.13 3.80 1de1A13 VAL 42 HB -0.03 -0.03 -0.01 -0.04 2.12 2.00 1de1A13 VAL 42 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 1de1A13 VAL 42 HG23 -0.06 -0.00 -0.29 -0.04 0.95 0.56 1de1A13 PHE 43 H -0.62 0.11 0.10 -0.55 8.34 7.38 1de1A13 PHE 43 HA 0.06 -0.05 0.58 -0.75 4.62 4.45 1de1A13 PHE 43 HB2 0.05 0.00 -0.04 -0.04 3.15 3.12 1de1A13 PHE 43 HB3 0.07 0.14 0.08 -0.04 3.06 3.31 1de1A13 PHE 43 HD2 0.13 -0.03 -0.04 -0.04 7.28 7.30 1de1A13 PHE 43 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 1de1A13 PHE 43 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1de1A13 ASP 44 H 0.18 0.80 0.44 -0.55 8.40 9.27 1de1A13 ASP 44 HA 0.07 0.09 0.58 -0.75 4.63 4.61 1de1A13 ASP 44 HB2 0.06 0.06 0.13 -0.04 2.71 2.91 1de1A13 ASP 44 HB3 0.05 -0.04 0.22 -0.04 2.70 2.89 1de1A13 ASP 45 H 0.05 0.21 0.23 -0.55 8.40 8.34 1de1A13 ASP 45 HA 0.05 0.14 0.44 -0.75 4.63 4.52 1de1A13 ASP 45 HB2 0.04 0.07 0.14 -0.04 2.71 2.92 1de1A13 ASP 45 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 1de1A13 GLU 46 H 0.03 0.05 -0.11 -0.55 8.60 8.02 1de1A13 GLU 46 HA 0.01 0.15 0.45 -0.75 4.29 4.15 1de1A13 GLU 46 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1de1A13 GLU 46 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1de1A13 GLU 46 HG2 -0.00 0.03 -0.26 -0.04 2.34 2.07 1de1A13 GLU 46 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1de1A13 LYS 47 H 0.02 0.07 -0.10 -0.55 8.42 7.86 1de1A13 LYS 47 HA 0.04 0.12 0.39 -0.75 4.32 4.12 1de1A13 LYS 47 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 1de1A13 LYS 47 HB3 0.04 0.01 -0.09 -0.04 1.79 1.71 1de1A13 LYS 47 HG2 -0.16 0.06 -0.16 -0.04 1.46 1.16 1de1A13 LYS 47 HG3 -0.08 -0.00 -0.03 -0.04 1.46 1.30 1de1A13 LYS 47 HD2 -0.02 -0.19 0.05 -0.04 1.69 1.49 1de1A13 LYS 47 HD3 -0.03 0.15 0.15 -0.04 1.68 1.91 1de1A13 LYS 47 HE2 -0.11 -0.03 0.04 -0.04 2.99 2.85 1de1A13 LYS 47 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.88 1de1A13 ILE 48 H 0.05 0.43 -0.17 -0.55 8.25 8.01 1de1A13 ILE 48 HA 0.01 0.02 0.34 -0.75 4.18 3.80 1de1A13 ILE 48 HB 0.04 0.14 0.13 -0.04 1.89 2.16 1de1A13 ILE 48 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.39 1de1A13 ILE 48 HG13 -0.11 -0.04 -0.00 -0.04 1.21 1.02 1de1A13 ILE 48 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1de1A13 ILE 48 HD13 0.05 0.02 0.04 -0.04 0.88 0.95 1de1A13 ALA 49 H 0.02 0.30 -0.52 -0.55 8.40 7.65 1de1A13 ALA 49 HA -0.01 0.04 0.48 -0.75 4.34 4.10 1de1A13 ALA 49 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1de1A13 GLU 50 H 0.01 0.67 0.07 -0.55 8.60 8.80 1de1A13 GLU 50 HA -0.03 0.03 0.37 -0.75 4.29 3.91 1de1A13 GLU 50 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 1de1A13 GLU 50 HB3 -0.00 0.01 0.12 -0.04 1.99 2.07 1de1A13 GLU 50 HG2 0.08 0.09 0.21 -0.04 2.34 2.68 1de1A13 GLU 50 HG3 0.12 0.00 -0.21 -0.04 2.34 2.22 1de1A13 LEU 51 H 0.02 0.53 -0.46 -0.55 8.37 7.91 1de1A13 LEU 51 HA -0.35 0.03 0.32 -0.75 4.35 3.60 1de1A13 LEU 51 HB2 0.09 0.03 0.01 -0.04 1.64 1.73 1de1A13 LEU 51 HB3 -0.03 0.10 0.10 -0.04 1.64 1.77 1de1A13 LEU 51 HG -0.12 -0.01 -0.27 -0.04 1.64 1.20 1de1A13 LEU 51 HD13 -0.54 -0.01 -0.07 -0.04 0.93 0.27 1de1A13 LEU 51 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.73 1de1A13 LEU 52 H -0.06 0.45 -0.18 -0.55 8.37 8.03 1de1A13 LEU 52 HA -0.08 -0.05 0.29 -0.75 4.35 3.75 1de1A13 LEU 52 HB2 -0.04 0.21 0.18 -0.04 1.64 1.95 1de1A13 LEU 52 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.56 1de1A13 LEU 52 HG -0.04 0.27 0.17 -0.04 1.64 2.00 1de1A13 LEU 52 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 1de1A13 LEU 52 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.77 1de1A13 THR 53 H -0.07 0.36 -0.32 -0.55 8.28 7.70 1de1A13 THR 53 HA -0.05 0.09 0.37 -0.75 4.39 4.05 1de1A13 THR 53 HB -0.07 0.11 0.05 -0.04 4.32 4.36 1de1A13 THR 53 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.15 1de1A13 LYS 54 H -0.18 0.37 -0.39 -0.55 8.42 7.66 1de1A13 LYS 54 HA -0.21 0.02 0.37 -0.75 4.32 3.75 1de1A13 LYS 54 HB2 -0.48 0.10 0.11 -0.04 1.87 1.57 1de1A13 LYS 54 HB3 -0.77 0.01 -0.00 -0.04 1.79 0.99 1de1A13 LYS 54 HG2 -1.49 -0.06 -0.10 -0.04 1.46 -0.22 1de1A13 LYS 54 HG3 -0.48 -0.01 -0.01 -0.04 1.46 0.93 1de1A13 LYS 54 HD2 -0.42 -0.01 -0.11 -0.04 1.69 1.11 1de1A13 LYS 54 HD3 -1.91 -0.03 -0.13 -0.04 1.68 -0.43 1de1A13 LYS 54 HE2 -0.16 -0.02 -0.11 -0.04 2.99 2.66 1de1A13 LYS 54 HE3 -0.62 -0.04 -0.07 -0.04 2.99 2.22 1de1A13 LEU 55 H -0.13 0.39 -0.35 -0.55 8.37 7.73 1de1A13 LEU 55 HA -0.12 -0.03 0.40 -0.75 4.35 3.84 1de1A13 LEU 55 HB2 -0.09 0.20 0.04 -0.04 1.64 1.75 1de1A13 LEU 55 HB3 -0.11 -0.10 -0.03 -0.04 1.64 1.35 1de1A13 LEU 55 HG -0.14 0.04 -0.10 -0.04 1.64 1.40 1de1A13 LEU 55 HD13 -0.15 -0.04 -0.08 -0.04 0.93 0.62 1de1A13 LEU 55 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.28 1de1A13 GLY 56 H -0.05 0.36 -0.33 -0.55 8.43 7.86 1de1A13 GLY 56 HA2 -0.01 0.10 0.26 -0.51 4.01 3.85 1de1A13 GLY 56 HA3 -0.00 -0.05 0.57 -0.51 4.01 4.02 1de1A13 ARG 57 H -0.01 0.08 0.06 -0.55 8.46 8.04 1de1A13 ARG 57 HA -0.02 0.20 0.63 -0.75 4.34 4.40 1de1A13 ARG 57 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 1de1A13 ARG 57 HB3 -0.01 -0.02 0.21 -0.04 1.80 1.94 1de1A13 ARG 57 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 1de1A13 ARG 57 HG3 -0.01 -0.00 -0.67 -0.04 1.67 0.94 1de1A13 ARG 57 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.10 1de1A13 ARG 57 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1de1A13 ASP 58 H -0.02 0.07 -0.02 -0.55 8.40 7.88 1de1A13 ASP 58 HA -0.01 0.23 0.88 -0.75 4.63 4.98 1de1A13 ASP 58 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 1de1A13 ASP 58 HB3 -0.00 -0.04 0.19 -0.04 2.70 2.80 1de1A13 THR 59 H -0.01 0.14 0.14 -0.55 8.28 8.00 1de1A13 THR 59 HA -0.02 0.26 0.89 -0.75 4.39 4.77 1de1A13 THR 59 HB -0.01 0.06 -0.07 -0.04 4.32 4.27 1de1A13 THR 59 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1de1A13 GLN 60 H -0.02 0.18 0.10 -0.55 8.47 8.18 1de1A13 GLN 60 HA -0.02 0.13 0.59 -0.75 4.36 4.31 1de1A13 GLN 60 HB2 -0.03 -0.04 0.04 -0.04 2.15 2.08 1de1A13 GLN 60 HB3 -0.04 0.07 0.06 -0.04 2.02 2.07 1de1A13 GLN 60 HG2 -0.03 0.05 0.12 -0.04 2.40 2.49 1de1A13 GLN 60 HG3 -0.02 -0.04 0.23 -0.04 2.39 2.52 1de1A13 GLN 60 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.88 1de1A13 GLN 60 HE22 -0.09 0.01 -0.01 -0.04 7.69 7.56 1de1A13 ILE 61 H -0.00 0.34 0.18 -0.55 8.25 8.22 1de1A13 ILE 61 HA 0.00 0.09 0.53 -0.75 4.18 4.05 1de1A13 ILE 61 HB 0.01 0.01 0.21 -0.04 1.89 2.09 1de1A13 ILE 61 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.37 1de1A13 ILE 61 HG13 0.00 0.17 0.08 -0.04 1.21 1.42 1de1A13 ILE 61 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1de1A13 ILE 61 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1de1A13 GLY 62 H 0.00 0.38 0.19 -0.55 8.43 8.46 1de1A13 GLY 62 HA2 0.01 0.04 0.29 -0.51 4.01 3.85 1de1A13 GLY 62 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1de1A13 LEU 63 H 0.01 -0.07 -0.76 -0.55 8.37 7.00 1de1A13 LEU 63 HA 0.03 0.06 0.31 -0.75 4.35 4.00 1de1A13 LEU 63 HB2 -0.01 -0.12 -0.06 -0.04 1.64 1.41 1de1A13 LEU 63 HB3 0.00 0.05 -0.15 -0.04 1.64 1.50 1de1A13 LEU 63 HG -0.02 0.01 -0.04 -0.04 1.64 1.56 1de1A13 LEU 63 HD13 0.11 -0.02 0.03 -0.04 0.93 1.00 1de1A13 LEU 63 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1de1A13 THR 64 H 0.05 0.11 0.16 -0.55 8.28 8.06 1de1A13 THR 64 HA 0.08 0.20 0.88 -0.75 4.39 4.80 1de1A13 THR 64 HB 0.12 -0.02 0.12 -0.04 4.32 4.49 1de1A13 THR 64 HG23 0.06 0.05 -0.12 -0.04 1.22 1.17 1de1A13 MET 65 H 0.19 0.15 0.15 -0.55 8.47 8.41 1de1A13 MET 65 HA 0.10 0.18 0.81 -0.75 4.52 4.86 1de1A13 MET 65 HB2 0.37 -0.02 0.09 -0.04 2.15 2.55 1de1A13 MET 65 HB3 0.07 -0.08 0.23 -0.04 2.03 2.21 1de1A13 MET 65 HG2 -0.14 -0.07 -0.07 -0.04 2.63 2.31 1de1A13 MET 65 HG3 0.02 0.16 0.00 -0.04 2.56 2.70 1de1A13 MET 65 HE3 -0.08 0.00 -0.12 -0.04 2.10 1.86 1de1A13 PRO 66 HA 0.07 0.31 0.51 -0.51 4.44 4.82 1de1A13 PRO 66 HB2 0.10 0.07 -0.18 -0.04 2.28 2.23 1de1A13 PRO 66 HB3 0.15 -0.03 -0.17 -0.04 2.02 1.93 1de1A13 PRO 66 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 1de1A13 PRO 66 HG3 0.25 0.00 0.06 -0.04 2.03 2.30 1de1A13 PRO 66 HD2 -0.05 -0.02 0.22 -0.04 3.68 3.78 1de1A13 PRO 66 HD3 0.39 0.11 0.48 -0.04 3.65 4.58 1de1A13 GLN 67 H 0.07 0.75 0.36 -0.55 8.47 9.10 1de1A13 GLN 67 HA -0.04 0.11 0.78 -0.75 4.36 4.46 1de1A13 GLN 67 HB2 0.05 -0.02 0.22 -0.04 2.15 2.36 1de1A13 GLN 67 HB3 -0.17 0.09 0.00 -0.04 2.02 1.90 1de1A13 GLN 67 HG2 0.13 -0.03 0.01 -0.04 2.40 2.46 1de1A13 GLN 67 HG3 0.04 0.17 0.03 -0.04 2.39 2.58 1de1A13 GLN 67 HE21 -0.07 0.03 -0.08 -0.04 6.97 6.81 1de1A13 GLN 67 HE22 -0.04 -0.04 -0.14 -0.04 7.69 7.43 1de1A13 VAL 68 H -0.19 0.59 0.35 -0.55 8.24 8.43 1de1A13 VAL 68 HA 0.09 0.41 1.12 -0.75 4.13 4.99 1de1A13 VAL 68 HB -0.15 -0.05 0.10 -0.04 2.12 1.98 1de1A13 VAL 68 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1de1A13 VAL 68 HG23 -0.05 -0.04 -0.12 -0.04 0.95 0.69 1de1A13 PHE 69 H 0.24 0.38 0.41 -0.55 8.34 8.81 1de1A13 PHE 69 HA 0.08 0.02 1.10 -0.75 4.62 5.07 1de1A13 PHE 69 HB2 0.13 -0.04 0.10 -0.04 3.15 3.29 1de1A13 PHE 69 HB3 0.05 0.01 0.14 -0.04 3.06 3.21 1de1A13 PHE 69 HD2 0.11 0.06 -0.37 -0.04 7.28 7.03 1de1A13 PHE 69 HE2 -0.74 0.00 -0.26 -0.04 7.38 6.33 1de1A13 PHE 69 HZ -0.56 -0.03 -0.15 -0.04 7.32 6.53 1de1A13 ALA 70 H 0.16 0.72 0.33 -0.55 8.40 9.06 1de1A13 ALA 70 HA -0.25 0.13 0.43 -0.75 4.34 3.89 1de1A13 ALA 70 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 1de1A13 PRO 71 HA -0.08 0.33 0.48 -0.51 4.44 4.66 1de1A13 PRO 71 HB2 -0.14 -0.08 -0.05 -0.04 2.28 1.97 1de1A13 PRO 71 HB3 -0.13 0.27 0.11 -0.04 2.02 2.22 1de1A13 PRO 71 HG2 -0.50 0.02 -0.03 -0.04 2.03 1.49 1de1A13 PRO 71 HG3 -0.85 -0.04 -0.46 -0.04 2.03 0.64 1de1A13 PRO 71 HD2 -0.38 0.05 0.14 -0.04 3.68 3.45 1de1A13 PRO 71 HD3 -1.07 0.06 0.18 -0.04 3.65 2.79 1de1A13 ASP 72 H -0.07 -0.08 -0.51 -0.55 8.40 7.19 1de1A13 ASP 72 HA -0.02 0.20 0.77 -0.75 4.63 4.82 1de1A13 ASP 72 HB2 -0.02 -0.05 -0.01 -0.04 2.71 2.59 1de1A13 ASP 72 HB3 0.00 0.05 -0.11 -0.04 2.70 2.60 1de1A13 GLY 73 H 0.01 -0.07 -0.29 -0.55 8.43 7.53 1de1A13 GLY 73 HA2 0.02 0.03 0.30 -0.51 4.01 3.84 1de1A13 GLY 73 HA3 0.01 0.21 0.90 -0.51 4.01 4.63 1de1A13 SER 74 H 0.15 0.25 0.23 -0.55 8.46 8.54 1de1A13 SER 74 HA 0.14 0.16 0.42 -0.75 4.49 4.46 1de1A13 SER 74 HB2 0.10 -0.16 -0.29 -0.04 3.95 3.56 1de1A13 SER 74 HB3 0.12 0.05 -0.03 -0.04 3.93 4.02 1de1A13 HIS 75 H 0.23 0.24 0.18 -0.55 8.41 8.52 1de1A13 HIS 75 HA -0.14 0.14 0.91 -0.75 4.63 4.79 1de1A13 HIS 75 HB2 0.19 0.16 0.14 -0.04 3.26 3.71 1de1A13 HIS 75 HB3 0.01 0.01 0.21 -0.04 3.20 3.38 1de1A13 HIS 75 HD2 -0.05 0.02 -0.01 -0.04 6.97 6.89 1de1A13 HIS 75 HE1 -0.38 -0.09 -0.00 -0.04 7.75 7.23 1de1A13 ILE 76 H -0.26 0.34 0.23 -0.55 8.25 8.00 1de1A13 ILE 76 HA -0.06 0.18 0.71 -0.75 4.18 4.26 1de1A13 ILE 76 HB -0.18 -0.02 -0.09 -0.04 1.89 1.56 1de1A13 ILE 76 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.34 1de1A13 ILE 76 HG13 -0.01 -0.09 -0.21 -0.04 1.21 0.86 1de1A13 ILE 76 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.62 1de1A13 ILE 76 HD13 -0.09 -0.01 -0.32 -0.04 0.88 0.43 1de1A13 GLY 77 H -0.46 0.31 0.19 -0.55 8.43 7.92 1de1A13 GLY 77 HA2 -0.48 0.05 0.28 -0.51 4.01 3.34 1de1A13 GLY 77 HA3 -0.26 0.15 0.84 -0.51 4.01 4.22 1de1A13 GLY 78 H -0.11 0.05 0.09 -0.55 8.43 7.91 1de1A13 GLY 78 HA2 -0.06 0.42 0.80 -0.51 4.01 4.66 1de1A13 GLY 78 HA3 -0.02 -0.04 0.40 -0.51 4.01 3.84 1de1A13 PHE 79 H -0.01 0.16 0.12 -0.55 8.34 8.05 1de1A13 PHE 79 HA -0.18 0.20 0.47 -0.75 4.62 4.35 1de1A13 PHE 79 HB2 -0.44 0.07 0.12 -0.04 3.15 2.85 1de1A13 PHE 79 HB3 -0.21 -0.12 0.21 -0.04 3.06 2.90 1de1A13 PHE 79 HD2 -0.06 -0.03 0.04 -0.04 7.28 7.20 1de1A13 PHE 79 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 1de1A13 PHE 79 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 1de1A13 ASP 80 H -0.01 0.12 0.08 -0.55 8.40 8.05 1de1A13 ASP 80 HA -0.50 0.13 0.39 -0.75 4.63 3.91 1de1A13 ASP 80 HB2 -0.06 0.02 0.12 -0.04 2.71 2.74 1de1A13 ASP 80 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.67 1de1A13 GLN 81 H -0.08 -0.03 -0.28 -0.55 8.47 7.53 1de1A13 GLN 81 HA -0.09 0.12 0.31 -0.75 4.36 3.95 1de1A13 GLN 81 HB2 -0.08 -0.12 0.11 -0.04 2.15 2.02 1de1A13 GLN 81 HB3 -0.14 -0.00 -0.03 -0.04 2.02 1.81 1de1A13 GLN 81 HG2 -0.13 0.38 0.14 -0.04 2.40 2.75 1de1A13 GLN 81 HG3 -0.08 0.01 0.10 -0.04 2.39 2.37 1de1A13 GLN 81 HE21 -0.09 0.08 0.03 -0.04 6.97 6.96 1de1A13 GLN 81 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 1de1A13 LEU 82 H -0.16 0.21 -0.74 -0.55 8.37 7.12 1de1A13 LEU 82 HA -0.15 0.11 0.45 -0.75 4.35 4.00 1de1A13 LEU 82 HB2 -0.22 0.07 -0.10 -0.04 1.64 1.34 1de1A13 LEU 82 HB3 -0.21 0.09 0.08 -0.04 1.64 1.56 1de1A13 LEU 82 HG -0.58 -0.05 -0.00 -0.04 1.64 0.97 1de1A13 LEU 82 HD13 -0.58 -0.00 -0.11 -0.04 0.93 0.20 1de1A13 LEU 82 HD23 -0.60 -0.01 -0.20 -0.04 0.89 0.05 1de1A13 ARG 83 H -0.24 0.44 -0.09 -0.55 8.46 8.01 1de1A13 ARG 83 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1de1A13 ARG 83 HB2 -0.45 -0.02 0.10 -0.04 1.90 1.48 1de1A13 ARG 83 HB3 -0.24 0.16 0.16 -0.04 1.80 1.83 1de1A13 ARG 83 HG2 -0.08 0.00 -0.13 -0.04 1.67 1.42 1de1A13 ARG 83 HG3 -0.08 -0.01 0.07 -0.04 1.67 1.60 1de1A13 ARG 83 HD2 -0.19 -0.01 -0.02 -0.04 3.22 2.96 1de1A13 ARG 83 HD3 -0.25 -0.04 -0.01 -0.04 3.22 2.88 1de1A13 GLU 84 H -0.10 0.31 -0.73 -0.55 8.60 7.53 1de1A13 GLU 84 HA -0.03 -0.02 0.38 -0.75 4.29 3.86 1de1A13 GLU 84 HB2 -0.06 0.29 0.08 -0.04 2.09 2.35 1de1A13 GLU 84 HB3 -0.05 0.00 -0.03 -0.04 1.99 1.88 1de1A13 GLU 84 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.12 1de1A13 GLU 84 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1de1A13 TYR 85 H -0.02 0.23 -0.23 -0.55 8.29 7.72 1de1A13 TYR 85 HA -0.10 0.02 0.37 -0.75 4.56 4.10 1de1A13 TYR 85 HB2 -0.20 -0.05 0.14 -0.04 3.06 2.91 1de1A13 TYR 85 HB3 -0.48 0.08 0.09 -0.04 2.98 2.64 1de1A13 TYR 85 HD2 -0.18 0.04 -0.18 -0.04 7.15 6.79 1de1A13 TYR 85 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1de1A13 PHE 86 H 0.03 0.23 -0.43 -0.55 8.34 7.62 1de1A13 PHE 86 HA 0.11 0.12 0.59 -0.75 4.62 4.69 1de1A13 PHE 86 HB2 -0.05 -0.06 0.12 -0.04 3.15 3.12 1de1A13 PHE 86 HB3 -0.01 -0.00 -0.03 -0.04 3.06 2.97 1de1A13 PHE 86 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1de1A13 PHE 86 HE2 -0.13 -0.01 -0.09 -0.04 7.38 7.11 1de1A13 PHE 86 HZ -0.49 0.01 -0.08 -0.04 7.32 6.71 1de1A13 LYS 87 H 0.14 0.47 0.12 -0.55 8.42 8.61 1de1A13 LYS 87 HA 0.05 0.12 0.43 -0.75 4.32 4.17 1de1A13 LYS 87 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 1de1A13 LYS 87 HB3 0.01 -0.05 0.06 -0.04 1.79 1.75 1de1A13 LYS 87 HG2 0.04 -0.00 -0.08 -0.04 1.46 1.37 1de1A13 LYS 87 HG3 0.00 -0.06 0.00 -0.04 1.46 1.36 1de1A13 LYS 87 HD2 0.00 -0.03 0.01 -0.04 1.69 1.62 1de1A13 LYS 87 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1de1A13 LYS 87 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1de1A13 LYS 87 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88